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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CF3CF2Cl (pentafluorochloroethane)
1A' CS
1910171554
InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8 INChIKey=RFCAUADVODFSLZ-UHFFFAOYSA-N
HSEh1PBE/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0878 |
-0.6324 |
0.0000 |
|
-0.4466 |
0.4562 |
0.0000 |
C2 |
-0.6253 |
0.7363 |
0.0000 |
|
0.9406 |
-0.2201 |
0.0000 |
Cl3 |
1.8429 |
-0.4473 |
0.0000 |
|
-1.7476 |
-0.7364 |
0.0000 |
F4 |
-0.2953 |
-1.3076 |
1.0856 |
|
-0.5402 |
1.2269 |
1.0856 |
F5 |
-0.2953 |
-1.3076 |
-1.0856 |
|
-0.5402 |
1.2269 |
-1.0856 |
F6 |
-1.9415 |
0.5316 |
0.0000 |
|
1.8770 |
0.7273 |
0.0000 |
F7 |
-0.2953 |
1.4296 |
1.0847 |
|
1.0876 |
-0.9737 |
1.0847 |
F8 |
-0.2953 |
1.4296 |
-1.0847 |
|
1.0876 |
-0.9737 |
-1.0847 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
F4 |
F5 |
F6 |
F7 |
F8 |
C1 |
|
1.5433 |
1.7649 |
1.3346 |
1.3346 |
2.3394 |
2.3612 |
2.3612 |
C2 |
1.5433 |
| 2.7373 |
2.3378 |
2.3378 |
1.3321 |
1.3290 |
1.3290 |
Cl3 |
1.7649 |
2.7373 |
| 2.5477 |
2.5477 |
3.9090 |
3.0449 |
3.0449 |
F4 |
1.3346 |
2.3378 |
2.5477 |
| 2.1712 |
2.6965 |
2.7373 |
3.4933 |
F5 |
1.3346 |
2.3378 |
2.5477 |
2.1712 |
| 2.6965 |
3.4933 |
2.7373 |
F6 |
2.3394 |
1.3321 |
3.9090 |
2.6965 |
2.6965 |
| 2.1664 |
2.1664 |
F7 |
2.3612 |
1.3290 |
3.0449 |
2.7373 |
3.4933 |
2.1664 |
| 2.1695 |
F8 |
2.3612 |
1.3290 |
3.0449 |
3.4933 |
2.7373 |
2.1664 |
2.1695 |
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Maximum atom distance is 3.9090Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
108.677 |
|
C1 |
C2 |
F7 |
110.361 |
C1 |
C2 |
F8 |
110.361 |
|
C2 |
C1 |
Cl3 |
111.498 |
C2 |
C1 |
F4 |
108.427 |
|
C2 |
C1 |
F5 |
108.427 |
Cl3 |
C1 |
F4 |
109.786 |
|
Cl3 |
C1 |
F5 |
109.786 |
F4 |
C1 |
F5 |
108.859 |
|
F6 |
C2 |
F7 |
108.998 |
F6 |
C2 |
F8 |
108.998 |
|
F7 |
C2 |
F8 |
109.413 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.